Site Preference Occupation of Ni and V in Fe3Al-Based Alloys |
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| Journal | Materials Science Forum (Volumes 480 - 481) |
|---|---|
| Volume | Cross-Disciplinary Applied Research in Materials Science and Technology |
| Edited by | A. Méndez-Vilas |
| Pages | 81-88 |
| DOI | 10.4028/www.scientific.net/MSF.480-481.81 |
| Citation | David Fuks et al., 2005, Materials Science Forum, 480-481, 81 |
| Online since | March, 2005 |
| Authors | David Fuks, Simon Dorfman, Vlad Liubich, Larisa Kutsenko, Helmut Mehrer |
| Keywords | Alloying, CPA, Fe3Al, Intermetallic, LMTO, Nickel Ni, Nonempirical Calculations, V |
| Abstract | Nonempirical study of the site preference occupation for Ni and V substituting in Fe3Al has been carried out in the framework of the coherent potential approximation. Obtained values of total energies show in a full agreement with experiments that Ni atoms in the equilibrium configuration occupy the iron sub-lattice for alloying with 5 at % of Ni in the Fe3Al-based alloy. Calculations of alloys with the V-doped iron aluminide in the D03 phase show differences in bonding and site occupation preferences in comparison with Ni doping. V atoms occupy aluminum sublattice. |
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